CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16117_p7 (12843)

Formula C₃₅H₄₉NO₇

MW 595.77

InChIKey CVIJJOARNCQGON-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 5.4107

PSA 106.73

MR 168.28

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.48151

PM7_Total_Energy_ev -7211.17138

PM7_Electronic_Energy_ev -90275.01594

PM7_Dipole_Debye 21.12901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.164

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 495

PM7_COSMO_Volue_cubic_ang 727.7

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 7.164

PM7_Energy_Gap_ev 6.082

PM7_Global_Hardness_ev 3.041

PM7_Global_Softness_ev 0.3288391976323578

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -0.76025

PM7_Electrophilicity_ev 2.794989970404472

OPENEYE_Name 6-[[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]-6-oxo-hexanoate

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC(=O)CCCCC(=O)[O-]

Canonical_SMILES CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2OC(=O)CCCCC(=O)O

InChI 1/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/f/h36H

InChI_3D 1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/p+1/t24-,25-,30-,32+,33-,34+,35-/m1/s1

AuxInfo 1/1/N:25,26,27,24,28,32,33,29,30,10,11,1,2,12,13,14,16,9,15,31,17,3,6,18,19,7,8,4,5,20,35,34,22,21,23,36,37,40,38,41,43,42,39/E:(1,2,3)(10,11)(37,38)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s3;;s10;;s12;;;s14;s10s11;s15;s9;;s4s14s20;s12s15s19s21;s13s18s20;;;;;;s7;s8;s17;s29;s30s32;s18s24;s25s26s27s34;s16s19s31;d7;d8;s5s20;s7;s34;s6s8;s23s28;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s41;s36;/rC:-2.3941,1.0919,0;-3.0629,.3485,0;-2.7034,2.0429,0;-3.6817,2.2504,0;-4.3505,1.507,0;-4.0412,.5561,0;-9.0325,-3.6967,0;-5.6882,.0203,0;-2.2258,3.5328,0;;1,0,0;-4.5427,4.8103,0;-5.5208,4.6021,0;-3.6817,2.2504,0;-4.5427,4.8103,0;-2.6817,2.2508,0;.5,.8682,0;-5.5208,4.6021,0;-2.8952,4.2757,0;-5.16,2.908,0;-4.182,3.1163,0;-3.8733,4.0674,0;-5.8294,3.6509,0;-6.5818,6.3157,0;-5.653,8.3497,0;-6.6171,7.3151,0;-4.6184,7.3856,0;-7.7856,3.2344,0;-8.3637,-2.9533,0;-6.3571,-.7231,0;-.841,1.9926,0;-7.6948,-2.2099,0;-7.026,-1.4665,0;-5.5825,6.351,0;-5.6177,7.3504,0;-2.182,3.117,0;-8.7232,-4.6476,0;-5.9976,.9712,0;-5.2642,1.9134,0;-10.0108,-3.4891,0;-4.5831,6.3862,0;-4.71,-.1873,0;-6.8075,3.4426,0;-1.905,.9881,0;-2.9083,-.1269,0;-1.7843,3.2982,0;-1.9181,3.9269,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.1188,5.0754,0;-4.7302,5.2739,0;-5.5384,5.1018,0;-6.0159,4.6715,0;-4.1514,2.0792,0;-3.5947,1.758,0;-4.1188,5.0754,0;-4.7302,5.2739,0;-2.7683,1.7583,0;-2.2117,2.0799,0;.8831,1.1895,0;-6.0159,4.6715,0;-2.7409,4.7513,0;-5.6355,2.7533,0;-6.5642,5.816,0;-6.5995,6.8154,0;-7.0815,6.2981,0;-5.1533,8.3674,0;-6.1527,8.3321,0;-5.6706,8.8494,0;-6.6347,7.8148,0;-6.5995,6.8154,0;-7.1168,7.2975,0;-4.6007,6.8859,0;-4.636,7.8853,0;-4.1187,7.4032,0;-7.8897,3.7234,0;-7.6815,2.7453,0;-8.2746,3.1302,0;-7.992,-3.2877,0;-8.7354,-2.6189,0;-6.7288,-.3887,0;-5.9854,-1.0576,0;-1.1622,1.6095,0;-.5197,2.3757,0;-7.3231,-2.5443,0;-8.0665,-1.8755,0;-7.3977,-1.1321,0;-6.6543,-1.8009,0;-4.3485,6.8278,0;-1.7991,3.4385,0;

Duplicates DB16117_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p7.sdf

Formula	C₃₅H₄₉NO₇
MW	595.77
InChIKey	CVIJJOARNCQGON-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	5.4107
PSA	106.73
MR	168.28
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.48151
PM7_Total_Energy_ev	-7211.17138
PM7_Electronic_Energy_ev	-90275.01594
PM7_Dipole_Debye	21.12901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.164
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	495
PM7_COSMO_Volue_cubic_ang	727.7
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	7.164
PM7_Energy_Gap_ev	6.082
PM7_Global_Hardness_ev	3.041
PM7_Global_Softness_ev	0.3288391976323578
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-0.76025
PM7_Electrophilicity_ev	2.794989970404472
OPENEYE_Name	6-[[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]-6-oxo-hexanoate
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OC(=O)CCCCC(=O)[O-]
Canonical_SMILES	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3[N@H+](CC1)CC1CC1)ccc2OC(=O)CCCCC(=O)O
InChI	1/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/f/h36H
InChI_3D	1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/p+1/t24-,25-,30-,32+,33-,34+,35-/m1/s1
AuxInfo	1/1/N:25,26,27,24,28,32,33,29,30,10,11,1,2,12,13,14,16,9,15,31,17,3,6,18,19,7,8,4,5,20,35,34,22,21,23,36,37,40,38,41,43,42,39/E:(1,2,3)(10,11)(37,38)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s3;;s10;;s12;;;s14;s10s11;s15;s9;;s4s14s20;s12s15s19s21;s13s18s20;;;;;;s7;s8;s17;s29;s30s32;s18s24;s25s26s27s34;s16s19s31;d7;d8;s5s20;s7;s34;s6s8;s23s28;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s41;s36;/rC:-2.3941,1.0919,0;-3.0629,.3485,0;-2.7034,2.0429,0;-3.6817,2.2504,0;-4.3505,1.507,0;-4.0412,.5561,0;-9.0325,-3.6967,0;-5.6882,.0203,0;-2.2258,3.5328,0;;1,0,0;-4.5427,4.8103,0;-5.5208,4.6021,0;-3.6817,2.2504,0;-4.5427,4.8103,0;-2.6817,2.2508,0;.5,.8682,0;-5.5208,4.6021,0;-2.8952,4.2757,0;-5.16,2.908,0;-4.182,3.1163,0;-3.8733,4.0674,0;-5.8294,3.6509,0;-6.5818,6.3157,0;-5.653,8.3497,0;-6.6171,7.3151,0;-4.6184,7.3856,0;-7.7856,3.2344,0;-8.3637,-2.9533,0;-6.3571,-.7231,0;-.841,1.9926,0;-7.6948,-2.2099,0;-7.026,-1.4665,0;-5.5825,6.351,0;-5.6177,7.3504,0;-2.182,3.117,0;-8.7232,-4.6476,0;-5.9976,.9712,0;-5.2642,1.9134,0;-10.0108,-3.4891,0;-4.5831,6.3862,0;-4.71,-.1873,0;-6.8075,3.4426,0;-1.905,.9881,0;-2.9083,-.1269,0;-1.7843,3.2982,0;-1.9181,3.9269,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.1188,5.0754,0;-4.7302,5.2739,0;-5.5384,5.1018,0;-6.0159,4.6715,0;-4.1514,2.0792,0;-3.5947,1.758,0;-4.1188,5.0754,0;-4.7302,5.2739,0;-2.7683,1.7583,0;-2.2117,2.0799,0;.8831,1.1895,0;-6.0159,4.6715,0;-2.7409,4.7513,0;-5.6355,2.7533,0;-6.5642,5.816,0;-6.5995,6.8154,0;-7.0815,6.2981,0;-5.1533,8.3674,0;-6.1527,8.3321,0;-5.6706,8.8494,0;-6.6347,7.8148,0;-6.5995,6.8154,0;-7.1168,7.2975,0;-4.6007,6.8859,0;-4.636,7.8853,0;-4.1187,7.4032,0;-7.8897,3.7234,0;-7.6815,2.7453,0;-8.2746,3.1302,0;-7.992,-3.2877,0;-8.7354,-2.6189,0;-6.7288,-.3887,0;-5.9854,-1.0576,0;-1.1622,1.6095,0;-.5197,2.3757,0;-7.3231,-2.5443,0;-8.0665,-1.8755,0;-7.3977,-1.1321,0;-6.6543,-1.8009,0;-4.3485,6.8278,0;-1.7991,3.4385,0;
Duplicates	DB16117_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16117_p7.sdf