CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101694_s0_p0 (1822)

Formula C₂₉H₃₁NO₄

MW 457.57

InChIKey XALNSWJGDWVXQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.2485

PSA 70

MR 131.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.40887

PM7_Total_Energy_ev -5344.3859

PM7_Electronic_Energy_ev -54497.74848

PM7_Dipole_Debye 7.0144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 424.99

PM7_COSMO_Volue_cubic_ang 542.47

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.2523566856330013

OPENEYE_Name (3~{R},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-spiro[1,2,4,5,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-tetralin]-7-one

SMILES c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)CC8CC8

Canonical_SMILES Oc1ccc2c3c1O[C@@H]1[C@]43CCN([C@@H](C2)[C@@]4(O)C[C@]2(C1=O)CCc1c(C2)cccc1)CC1CC1

InChI 1/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2

InChI_3D 1S/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/t22-,26-,27-,28+,29-/m0/s1

AuxInfo 1/0/N:1,2,3,4,18,19,5,6,14,17,20,22,15,16,29,21,24,7,9,8,12,25,10,11,13,23,27,26,28,30,33,31,34,32/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;s18;;;s20;s13;s18s19;s15;s10s20s23;s13s16s17s21;s21s25s26;s24;s22s25s29;d13;s11s23;s12;s28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s29;s33;s34;/rC:-3.043,9.9291,0;-2.1599,9.46,0;-3.8908,9.3989,0;-2.1246,8.4606,0;-3.6461,1.702,0;-4.6364,1.5625,0;-3.8556,8.3995,0;-2.9724,7.9304,0;-3.2719,2.6293,0;-3.8878,3.4171,0;-4.878,3.2776,0;-5.2523,2.3503,0;-4.6329,5.8705,0;-4.7034,7.8693,0;-1.9483,3.4637,0;-2.9372,6.931,0;-4.6682,6.8699,0;;1,0,0;-3.8878,3.4171,0;-2.9019,5.9316,0;-3.1215,2.7746,0;-4.5976,4.8712,0;.5,.8682,0;-1.9836,4.4631,0;-3.7145,4.402,0;-3.785,6.4008,0;-2.8667,4.9322,0;-.841,1.9926,0;-2.182,3.117,0;-5.516,6.3397,0;-5.3167,4.1762,0;-6.2425,2.2108,0;-3.7498,5.4014,0;-3.0606,10.4288,0;-1.7359,9.7251,0;-4.3324,9.6335,0;-1.683,8.226,0;-3.3382,1.3081,0;-4.8235,1.0988,0;-4.8909,8.3328,0;-5.1925,7.7652,0;-1.7608,3.0002,0;-1.4593,3.5678,0;-2.7497,6.4675,0;-2.4482,7.0351,0;-5.1633,6.9393,0;-4.8225,6.3943,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.3577,3.588,0;-4.1377,2.984,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-3.5044,2.4531,0;-2.8714,2.3417,0;-5.0613,5.0583,0;.8831,1.1895,0;-1.5596,4.7282,0;-.5197,2.3757,0;-1.1622,1.6095,0;-6.5505,2.6046,0;-3.7674,5.9011,0;

Duplicates CHEMBL101694_s0_p0;CHEMBL105081_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p0.sdf

Formula	C₂₉H₃₁NO₄
MW	457.57
InChIKey	XALNSWJGDWVXQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.2485
PSA	70
MR	131.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.40887
PM7_Total_Energy_ev	-5344.3859
PM7_Electronic_Energy_ev	-54497.74848
PM7_Dipole_Debye	7.0144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	424.99
PM7_COSMO_Volue_cubic_ang	542.47
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.2523566856330013
OPENEYE_Name	(3~{R},4~{S},4~{a}~{R},6~{S},7~{a}~{R},12~{b}~{R})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-spiro[1,2,4,5,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-tetralin]-7-one
SMILES	c1ccc2c(c1)CCC3(C2)C(=O)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)CC8CC8
Canonical_SMILES	Oc1ccc2c3c1O[C@@H]1[C@]43CCN([C@@H](C2)[C@@]4(O)C[C@]2(C1=O)CCc1c(C2)cccc1)CC1CC1
InChI	1/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2
InChI_3D	1S/C29H31NO4/c31-21-8-7-19-13-22-29(33)16-27(10-9-18-3-1-2-4-20(18)14-27)25(32)26-28(29,23(19)24(21)34-26)11-12-30(22)15-17-5-6-17/h1-4,7-8,17,22,26,31,33H,5-6,9-16H2/t22-,26-,27-,28+,29-/m0/s1
AuxInfo	1/0/N:1,2,3,4,18,19,5,6,14,17,20,22,15,16,29,21,24,7,9,8,12,25,10,11,13,23,27,26,28,30,33,31,34,32/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s10;s6d11;;s7;s9;s8;s14;;s18;;;s20;s13;s18s19;s15;s10s20s23;s13s16s17s21;s21s25s26;s24;s22s25s29;d13;s11s23;s12;s28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s29;s33;s34;/rC:-3.043,9.9291,0;-2.1599,9.46,0;-3.8908,9.3989,0;-2.1246,8.4606,0;-3.6461,1.702,0;-4.6364,1.5625,0;-3.8556,8.3995,0;-2.9724,7.9304,0;-3.2719,2.6293,0;-3.8878,3.4171,0;-4.878,3.2776,0;-5.2523,2.3503,0;-4.6329,5.8705,0;-4.7034,7.8693,0;-1.9483,3.4637,0;-2.9372,6.931,0;-4.6682,6.8699,0;;1,0,0;-3.8878,3.4171,0;-2.9019,5.9316,0;-3.1215,2.7746,0;-4.5976,4.8712,0;.5,.8682,0;-1.9836,4.4631,0;-3.7145,4.402,0;-3.785,6.4008,0;-2.8667,4.9322,0;-.841,1.9926,0;-2.182,3.117,0;-5.516,6.3397,0;-5.3167,4.1762,0;-6.2425,2.2108,0;-3.7498,5.4014,0;-3.0606,10.4288,0;-1.7359,9.7251,0;-4.3324,9.6335,0;-1.683,8.226,0;-3.3382,1.3081,0;-4.8235,1.0988,0;-4.8909,8.3328,0;-5.1925,7.7652,0;-1.7608,3.0002,0;-1.4593,3.5678,0;-2.7497,6.4675,0;-2.4482,7.0351,0;-5.1633,6.9393,0;-4.8225,6.3943,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.3577,3.588,0;-4.1377,2.984,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-3.5044,2.4531,0;-2.8714,2.3417,0;-5.0613,5.0583,0;.8831,1.1895,0;-1.5596,4.7282,0;-.5197,2.3757,0;-1.1622,1.6095,0;-6.5505,2.6046,0;-3.7674,5.9011,0;
Duplicates	CHEMBL101694_s0_p0;CHEMBL105081_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101694_s0_p0.sdf