CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00921_p7 (1074)

Formula C₂₉H₄₂NO₄

MW 468.66

InChIKey RMRJXGBAOAMLHD-JWEBPHAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.5659

PSA 63.36

MR 137.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.39847

PM7_Total_Energy_ev -5489.07137

PM7_Electronic_Energy_ev -61854.70461

PM7_Dipole_Debye 14.03759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.298

PM7_LUMO_Energy_ev -3.446

PM7_COSMO_Area_square_ang 424.09

PM7_COSMO_Volue_cubic_ang 578.32

PM7_Electron_Affinity_ev 3.446

PM7_Ionization_Energy_ev 11.298

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -7.372

PM7_Electronigativity_ev 7.372

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 6.921342842587876

OPENEYE_Name (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-ol

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)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)ccc2O

InChI 1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/fC29H42NO4/h30H/q+1

InChI_3D 1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1

AuxInfo 1/1/N:23,24,25,22,26,8,9,1,2,10,11,12,14,7,13,27,15,3,6,16,17,4,5,18,29,28,20,19,21,30,32,33,34,31/E:(1,2,3)(6,7)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;;;s15;s16s22;s23s24s25s28;s14s17s27;s5s18;s6;s28;s21s26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s30;/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;-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;-.841,1.9926,0;-5.5825,6.351,0;-5.6177,7.3504,0;-2.182,3.117,0;-5.2642,1.9134,0;-4.71,-.1873,0;-4.5831,6.3862,0;-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;-1.1622,1.6095,0;-.5197,2.3757,0;-5.1991,-.0835,0;-4.3485,6.8278,0;-1.7991,3.4385,0;

Duplicates DB00921_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00921_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00921_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00921_p7.sdf

Formula	C₂₉H₄₂NO₄
MW	468.66
InChIKey	RMRJXGBAOAMLHD-JWEBPHAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.5659
PSA	63.36
MR	137.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.39847
PM7_Total_Energy_ev	-5489.07137
PM7_Electronic_Energy_ev	-61854.70461
PM7_Dipole_Debye	14.03759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.298
PM7_LUMO_Energy_ev	-3.446
PM7_COSMO_Area_square_ang	424.09
PM7_COSMO_Volue_cubic_ang	578.32
PM7_Electron_Affinity_ev	3.446
PM7_Ionization_Energy_ev	11.298
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-7.372
PM7_Electronigativity_ev	7.372
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	6.921342842587876
OPENEYE_Name	(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-ol
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)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)ccc2O
InChI	1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/fC29H42NO4/h30H/q+1
InChI_3D	1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1
AuxInfo	1/1/N:23,24,25,22,26,8,9,1,2,10,11,12,14,7,13,27,15,3,6,16,17,4,5,18,29,28,20,19,21,30,32,33,34,31/E:(1,2,3)(6,7)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;;;s15;s16s22;s23s24s25s28;s14s17s27;s5s18;s6;s28;s21s26;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s30;/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;-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;-.841,1.9926,0;-5.5825,6.351,0;-5.6177,7.3504,0;-2.182,3.117,0;-5.2642,1.9134,0;-4.71,-.1873,0;-4.5831,6.3862,0;-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;-1.1622,1.6095,0;-.5197,2.3757,0;-5.1991,-.0835,0;-4.3485,6.8278,0;-1.7991,3.4385,0;
Duplicates	DB00921_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00921_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00921_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00921_p7.sdf