CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190246_m1_p0 (2532430)

Formula C₃₃H₅₅N₃O₄

MW 557.82

InChIKey ZMQDPFBMUFQHLC-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 21

Unbranched_Chain 18

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.33

logP 8.1914

PSA 113.68

MR 164.301

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.94314

PM7_Total_Energy_ev -6538.03252

PM7_Electronic_Energy_ev -76316.41284

PM7_Dipole_Debye 3.46858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 536.47

PM7_COSMO_Volue_cubic_ang 752.1

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.085993594009983

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(12-aminododecylamino)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)OC(=O)NCCCNCCCCCCCCCCCCN

Canonical_SMILES NCCCCCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O

InChI 1/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/f/h36-37H

InChI_3D 1S/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/t29-,32-,33+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,11,29,1,9,2,10,12,13,30,31,33,32,3,4,6,5,14,7,8,15,16,34,36,35,37,39,38,40/E:(37,38)/F:17,18,19,20,21,22,23,24,25,26,27,28,11,29,1,9,2,10,12,13,30,31,33,32,3,4,6,5,14,7,8,15,16,34,36,35,39,37,38,40/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;s23;s24;s25;s26;;s27;s28;s29;s29;s30;s8s32;s31s33;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s39;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-1.5812,-12.9847,0;-1.0756,-12.122,0;-2.0869,-13.8474,0;-.5699,-11.2592,0;-2.5925,-14.7102,0;-.0643,-10.3965,0;-3.0982,-15.5729,0;.4414,-9.5338,0;-3.6039,-16.4356,0;.9471,-8.671,0;.9697,-5.207,0;-4.1095,-17.2984,0;1.4527,-7.8083,0;.4754,-4.3377,0;1.4641,-6.0763,0;-4.6152,-18.1611,0;-.0189,-3.4684,0;1.9584,-6.9456,0;6.3603,2.4323,0;1.4867,-2.6123,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-1.1499,-13.2375,0;-2.0126,-12.7319,0;-1.5069,-11.8691,0;-.6442,-12.3748,0;-1.6555,-14.1003,0;-2.5183,-13.5946,0;-1.0013,-11.0064,0;-.1385,-11.5121,0;-2.1612,-14.963,0;-3.0239,-14.4573,0;-.4956,-10.1437,0;.3671,-10.6493,0;-2.6668,-15.8257,0;-3.5296,-15.3201,0;.01,-9.2809,0;.8728,-9.7866,0;-3.1725,-16.6885,0;-4.0352,-16.1828,0;.5157,-8.4182,0;1.3784,-8.9239,0;1.4044,-4.9598,0;.5351,-5.4542,0;-3.6782,-17.5512,0;-4.5409,-17.0455,0;1.0214,-7.5555,0;1.8841,-8.0611,0;.0408,-4.5849,0;.9101,-4.0906,0;1.8987,-5.8291,0;1.0294,-6.3234,0;-4.368,-18.5957,0;-5.1152,-18.1578,0;-.5189,-3.4652,0;2.4584,-6.9488,0;7.419,.9732,0;

Duplicates CHEMBL5190246_m1_p0;CHEMBL5222107_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p0.sdf

Formula	C₃₃H₅₅N₃O₄
MW	557.82
InChIKey	ZMQDPFBMUFQHLC-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	21
Unbranched_Chain	18
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.33
logP	8.1914
PSA	113.68
MR	164.301
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.94314
PM7_Total_Energy_ev	-6538.03252
PM7_Electronic_Energy_ev	-76316.41284
PM7_Dipole_Debye	3.46858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	536.47
PM7_COSMO_Volue_cubic_ang	752.1
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.085993594009983
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(12-aminododecylamino)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)O)C)C)OC(=O)NCCCNCCCCCCCCCCCCN
Canonical_SMILES	NCCCCCCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/f/h36-37H
InChI_3D	1S/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/t29-,32-,33+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,11,29,1,9,2,10,12,13,30,31,33,32,3,4,6,5,14,7,8,15,16,34,36,35,37,39,38,40/E:(37,38)/F:17,18,19,20,21,22,23,24,25,26,27,28,11,29,1,9,2,10,12,13,30,31,33,32,3,4,6,5,14,7,8,15,16,34,36,35,39,37,38,40/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;s23;s24;s25;s26;;s27;s28;s29;s29;s30;s8s32;s31s33;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s39;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-1.5812,-12.9847,0;-1.0756,-12.122,0;-2.0869,-13.8474,0;-.5699,-11.2592,0;-2.5925,-14.7102,0;-.0643,-10.3965,0;-3.0982,-15.5729,0;.4414,-9.5338,0;-3.6039,-16.4356,0;.9471,-8.671,0;.9697,-5.207,0;-4.1095,-17.2984,0;1.4527,-7.8083,0;.4754,-4.3377,0;1.4641,-6.0763,0;-4.6152,-18.1611,0;-.0189,-3.4684,0;1.9584,-6.9456,0;6.3603,2.4323,0;1.4867,-2.6123,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-1.1499,-13.2375,0;-2.0126,-12.7319,0;-1.5069,-11.8691,0;-.6442,-12.3748,0;-1.6555,-14.1003,0;-2.5183,-13.5946,0;-1.0013,-11.0064,0;-.1385,-11.5121,0;-2.1612,-14.963,0;-3.0239,-14.4573,0;-.4956,-10.1437,0;.3671,-10.6493,0;-2.6668,-15.8257,0;-3.5296,-15.3201,0;.01,-9.2809,0;.8728,-9.7866,0;-3.1725,-16.6885,0;-4.0352,-16.1828,0;.5157,-8.4182,0;1.3784,-8.9239,0;1.4044,-4.9598,0;.5351,-5.4542,0;-3.6782,-17.5512,0;-4.5409,-17.0455,0;1.0214,-7.5555,0;1.8841,-8.0611,0;.0408,-4.5849,0;.9101,-4.0906,0;1.8987,-5.8291,0;1.0294,-6.3234,0;-4.368,-18.5957,0;-5.1152,-18.1578,0;-.5189,-3.4652,0;2.4584,-6.9488,0;7.419,.9732,0;
Duplicates	CHEMBL5190246_m1_p0;CHEMBL5222107_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p0.sdf